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IFLAB-ZINC02694279

 MMsINC code: MMs01994587
Type: Ionized
Formula: C27H28N3O2S+
SMILES:   S(=O)(=O)(c1cnc2c(cc(cc2)C)c1N1CC[NH+](CC1)Cc1ccccc1)c1ccccc
1
InChI:   InChI=1/C27H27N3O2S/c1-21-12-13-25-24(18-21)27(26(19-28-25)33(31,32)23-10-6-3-7-11-23)30-16-14-29(15-17-30)20-22-8-4-2-5-9-22/h2-13,18-19H,14-17,20H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.606 g/mol  logS: -6.12954  SlogP: 3.54752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15651  Sterimol/B1: 2.21951  Sterimol/B2: 2.88266  Sterimol/B3: 5.82948
  Sterimol/B4: 11.5578  Sterimol/L: 16.3111 
 
 Surface and Volume Properties
  Accessible surface: 703.411  Positive charged surface: 436.021  Negative charged surface: 264.241  Volume: 450.75
  Hydrophobic surface: 611.983  Hydrophilic surface: 91.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01994586
IFLAB-ZINC02694279